Microcanonical Monte Carlo of Lennard-Jones microclusters.

IF 3.1 2区化学 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Physics Pub Date : 2024-09-21 DOI:10.1063/5.0220788

Rolf Lustig

引用次数: 0

Abstract

A novel statistical mechanical methodology is applied to clusters of N ≤ 7 atoms. Exact statistical analogs for any energy derivative of entropy ∂mS/∂Em are used in rigorous microcanonical Monte Carlo simulations to vastly enlarge the pool of measurable thermodynamic properties relative to previous work. All analogs are given for two alternative partition functions of the microcanonical ensemble. Coarse grained energy distributions are used to establish the existence of melting transitions. LJ7, LJ5, and LJ4 are found to exhibit trimodal distributions, a feature not being reported before. Varieties of combinations of entropy derivatives are tested for a direct detection of the melting region. It is shown that for such a purpose, derivatives of at least fourth order are necessary.

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伦纳德-琼斯微集群的微观蒙特卡洛。

一种新颖的统计力学方法被应用于 N ≤ 7 个原子的原子团。熵的任何能量导数 ∂mS/∂Em 的精确统计类比被用于严格的微观经典蒙特卡洛模拟，从而相对于以前的工作极大地扩展了可测量的热力学性质库。微观经典集合的两个可选分区函数给出了所有类似物。粗粒度能量分布用于确定熔化转变的存在。发现 LJ7、LJ5 和 LJ4 呈现出三态分布，这是以前从未报道过的特征。为了直接检测熔化区域，对各种熵导数组合进行了测试。结果表明，要达到这一目的，至少需要四阶导数。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Chemical Physics 物理-物理：原子、分子和化学物理

CiteScore

7.40

自引率

15.90%

发文量

1615

审稿时长

2 months

期刊介绍： The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance. Topical coverage includes: Theoretical Methods and Algorithms Advanced Experimental Techniques Atoms, Molecules, and Clusters Liquids, Glasses, and Crystals Surfaces, Interfaces, and Materials Polymers and Soft Matter Biological Molecules and Networks.